MassBank Record: HB000338

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Dibucaine; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB000338
RECORD_TITLE: Dibucaine; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Dibucaine
CH$NAME: 2-Butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H29N3O2
CH$EXACT_MASS: 343.226
CH$SMILES: CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
CH$IUPAC: InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
CH$LINK: CAS 85-79-0
CH$LINK: CHEBI 247956
CH$LINK: CHEMSPIDER 2917
CH$LINK: INCHIKEY PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: KEGG D00733
CH$LINK: PUBCHEM CID:3025

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.735 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 344.233
MS$FOCUSED_ION: PRECURSOR_M/Z 344.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-014i-0900000000-5b19a3fbdbf402e22025
PK$ANNOTATION: 72.0806 C4H10N+ 1 72.0808 -2.88
  74.0963 C4H12N+ 1 74.0964 -2.01
  86.096 C5H12N+ 1 86.0964 -4.43
  89.0385 C7H5+ 1 89.0386 -0.78
  100.1122 C6H14N+ 1 100.1121 1.05
  115.0543 C9H7+ 1 115.0542 0.49
  116.0494 C8H6N+ 1 116.0495 -0.79
  117.057 C8H7N+ 1 117.0573 -2.98
  118.0651 C8H8N+ 1 118.0651 -0.03
  128.0495 C9H6N+ 1 128.0495 -0.01
  130.065 C9H8N+ 1 130.0651 -0.84
  132.0447 C8H6NO+ 1 132.0444 2.48
  134.06 C8H8NO+ 1 134.06 -0.62
  142.0656 C10H8N+ 1 142.0651 3.26
  143.0364 C9H5NO+ 1 143.0366 -1.18
  143.0603 C9H7N2+ 1 143.0604 -0.79
  143.0729 C10H9N+ 1 143.073 -0.28
  144.0443 C9H6NO+ 1 144.0444 -0.75
  145.0522 C9H7NO+ 1 145.0522 -0.43
  146.0599 C9H8NO+ 1 146.06 -1.15
  153.0446 C10H5N2+ 1 153.0447 -0.94
  154.04 C9H4N3+ 1 154.04 0.19
  169.0073 C14H+ 1 169.0073 0.41
  170.06 C11H8NO+ 1 170.06 -0.32
  171.0553 C10H7N2O+ 1 171.0553 -0.11
  172.0394 C10H6NO2+ 1 172.0393 0.29
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  72.0806 226895.0 11.0
  74.0963 103281.0 5.0
  86.096 47563.5 2.0
  89.0385 1404230.0 69.0
  100.1122 82889.296875 4.0
  115.0543 97332.6015625 4.0
  116.0494 2.0066E7 999.0
  117.057 84616.8984375 4.0
  118.0651 53394.80078125 2.0
  128.0495 245211.0 12.0
  130.065 175670.0 8.0
  132.0447 46537.6015625 2.0
  134.06 337286.0 16.0
  142.0656 55617.3984375 2.0
  143.0364 54228.69921875 2.0
  143.0603 78311.3984375 3.0
  143.0729 74154.1015625 3.0
  144.0443 1358950.0 67.0
  145.0522 271485.0 13.0
  146.0599 94740.203125 4.0
  153.0446 344036.0 17.0
  154.04 77345.796875 3.0
  169.0073 43448.8984375 2.0
  170.06 61549.80078125 3.0
  171.0553 372187.0 18.0
  172.0394 96310.5 4.0
//